8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione

C24H32N4O4S — CID 15068021

IUPAC8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C24H32N4O4S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)33(31,32)25-23/h1-2,7-8H,3-6,9-18H2
InChIKeyXIDRLFPVVOGYJF-UHFFFAOYSA-N
MW472.61 g/mol
LogP2.24
Rot. Bonds5

About 8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione

8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 15068021) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is 8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID15068021
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C24H32N4O4S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)33(31,32)25-23/h1-2,7-8H,3-6,9-18H2
InChIKeyXIDRLFPVVOGYJF-UHFFFAOYSA-N
XLogP2.24
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 15068021) is 8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is XIDRLFPVVOGYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)33(31,32)25-23/h1-2,7-8H,3-6,9-18H2.
What are the key properties of 8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 472.61 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 15068021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).